1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid

C12H18O3 — CID 103575013

IUPAC1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid
SMILESC=C(C)CCC1(C(=O)O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-9(2)6-8-12(11(14)15)7-4-3-5-10(12)13/h1,3-8H2,2H3,(H,14,15)
InChIKeyHXDYHBQVYWBQEG-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.56
Rot. Bonds4

About 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid

1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103575013) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid
PubChem CID103575013
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid
SMILESC=C(C)CCC1(C(=O)O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-9(2)6-8-12(11(14)15)7-4-3-5-10(12)13/h1,3-8H2,2H3,(H,14,15)
InChIKeyHXDYHBQVYWBQEG-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid (CID 103575013) is 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid is C=C(C)CCC1(C(=O)O)CCCCC1=O.
What is the InChIKey of 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is HXDYHBQVYWBQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)6-8-12(11(14)15)7-4-3-5-10(12)13/h1,3-8H2,2H3,(H,14,15).
What are the key properties of 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid?
1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103575013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).